(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C44H43N5O5 — CID 58490710

About (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58490710) has the molecular formula C44H43N5O5 and a molecular weight of 721.86 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 58490710
• Molecular Formula: C44H43N5O5
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.33
• IUPAC Name: (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](O)CN5C(=O)[C@H](O)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C44H43N5O5/c45-41(31-7-3-1-4-8-31)43(53)48-25-35(50)21-39(48)37-19-33(23-46-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-20-38(47-24-34)40-22-36(51)26-49(40)44(54)42(52)32-9-5-2-6-10-32/h1-18,23-24,35-36,39-42,50-52H,19-22,25-26,45H2/t35-,36+,39+,40+,41-,42-/m1/s1
• InChIKey: QJRABOLITRHHGR-ZMLCJLOQSA-N
• XLogP: 5.08
• TPSA: 152.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 58490710) is (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](O)CN5C(=O)[C@H](O)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is QJRABOLITRHHGR-ZMLCJLOQSA-N. The full InChI is InChI=1S/C44H43N5O5/c45-41(31-7-3-1-4-8-31)43(53)48-25-35(50)21-39(48)37-19-33(23-46-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-20-38(47-24-34)40-22-36(51)26-49(40)44(54)42(52)32-9-5-2-6-10-32/h1-18,23-24,35-36,39-42,50-52H,19-22,25-26,45H2/t35-,36+,39+,40+,41-,42-/m1/s1.

What are the key properties of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 721.86 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58490710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).